N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide

C25H20F3N3O4 — CID 29298199

IUPACN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H20F3N3O4/c1-34-13-14-35-21-12-11-16(25(26,27)28)15-20(21)29-23(32)22-18-9-5-6-10-19(18)24(33)31(30-22)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,29,32)
InChIKeyLAZAVVZULLCLOM-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.68
Rot. Bonds7

About N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 29298199) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID29298199
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H20F3N3O4/c1-34-13-14-35-21-12-11-16(25(26,27)28)15-20(21)29-23(32)22-18-9-5-6-10-19(18)24(33)31(30-22)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,29,32)
InChIKeyLAZAVVZULLCLOM-UHFFFAOYSA-N
XLogP4.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-5-carboxamide
CID 16549700
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
CID 60604524
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
4-oxo-3-phenyl-N-[2-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 35202250
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55597096
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-methylquinoline-4-carboxamide
CID 26177646
3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 3443199
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 7914088
N-(2-hydroxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39949913
N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 30671113

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 29298199) is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is LAZAVVZULLCLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-34-13-14-35-21-12-11-16(25(26,27)28)15-20(21)29-23(32)22-18-9-5-6-10-19(18)24(33)31(30-22)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,29,32).
What are the key properties of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 29298199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).